GENERAL INFO

Title: 000235053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H39N3O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -909.367220916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7155 1.0496 -0.5541 1.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0537 -130.9874 -138.3474 3.6627 -2.8562 1.1600

JOB |

Energies

Energy Value Units
SCF Done: -909.367186548 Eh
Zero-point correction 0.543801 Eh
Thermal correction to Energy 0.572390 Eh
Thermal correction to Enthalpy 0.573334 Eh
Thermal correction to Gibbs Free Energy 0.481595 Eh
Sum of electronic and zero-point Energies -908.823385 Eh
Sum of electronic and thermal Energies -908.794797 Eh
Sum of electronic and thermal Enthalpies -908.793852 Eh
Sum of electronic and thermal Free Energies -908.885591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9708 -0.5506 0.8229 1.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0768 -127.6984 -139.5211 -2.3005 1.6142 -0.1329

Report data Creative Commons License
This HTML file Creative Commons License